├── .gitignore ├── LICENSE ├── README.md ├── beamsearch.py ├── data ├── test_pdbs │ ├── 1a9u │ │ ├── 1a9u_ligand.mol2 │ │ ├── 1a9u_ligand.sdf │ │ ├── 1a9u_ligand4sbdd.sdf │ │ ├── 1a9u_pocket.pdb │ │ └── 1a9u_protein.pdb │ ├── 1acj │ │ ├── 1acj_ligand.mol2 │ │ ├── 1acj_ligand.sdf │ │ ├── 1acj_ligand4sbdd.sdf │ │ ├── 1acj_pocket.pdb │ │ └── 1acj_protein.pdb │ ├── 1ao8 │ │ ├── 1ao8_ligand.mol2 │ │ ├── 1ao8_ligand.sdf │ │ ├── 1ao8_ligand4sbdd.sdf │ │ ├── 1ao8_pocket.pdb │ │ └── 1ao8_protein.pdb │ ├── 1eve │ │ ├── 1eve_ligand.mol2 │ │ ├── 1eve_ligand.sdf │ │ ├── 1eve_ligand4sbdd.sdf │ │ ├── 1eve_pocket.pdb │ │ └── 1eve_protein.pdb │ ├── 1gpk │ │ ├── 1gpk_ligand.mol2 │ │ ├── 1gpk_ligand.sdf │ │ ├── 1gpk_ligand4sbdd.sdf │ │ ├── 1gpk_pocket.pdb │ │ └── 1gpk_protein.pdb │ ├── 1kv2 │ │ ├── 1kv2_ligand.mol2 │ │ ├── 1kv2_ligand.sdf │ │ ├── 1kv2_ligand4sbdd.sdf │ │ ├── 1kv2_pocket.pdb │ │ └── 1kv2_protein.pdb │ ├── 1nax │ │ ├── 1nax_ligand.mol2 │ │ ├── 1nax_ligand.sdf │ │ ├── 1nax_ligand4sbdd.sdf │ │ ├── 1nax_pocket.pdb │ │ └── 1nax_protein.pdb │ ├── 1nq0 │ │ ├── 1nq0_ligand.mol2 │ │ ├── 1nq0_ligand.sdf │ │ ├── 1nq0_ligand4sbdd.sdf │ │ ├── 1nq0_pocket.pdb │ │ └── 1nq0_protein.pdb │ ├── 1pme │ │ ├── 1pme_ligand.mol2 │ │ ├── 1pme_ligand.sdf │ │ ├── 1pme_ligand4sbdd.sdf │ │ ├── 1pme_pocket.pdb │ │ └── 1pme_protein.pdb │ ├── 1q4l │ │ ├── 1q4l_ligand.mol2 │ │ ├── 1q4l_ligand.sdf │ │ ├── 1q4l_ligand4sbdd.sdf │ │ ├── 1q4l_pocket.pdb │ │ └── 1q4l_protein.pdb │ ├── 1r6g │ │ ├── 1r6g_ligand.mol2 │ │ ├── 1r6g_ligand.sdf │ │ ├── 1r6g_ligand4sbdd.sdf │ │ ├── 1r6g_pocket.pdb │ │ └── 1r6g_protein.pdb │ ├── 1rhr │ │ ├── 1rhr_ligand.mol2 │ │ ├── 1rhr_ligand.sdf │ │ ├── 1rhr_ligand4sbdd.sdf │ │ ├── 1rhr_pocket.pdb │ │ └── 1rhr_protein.pdb │ ├── 1u9v │ │ ├── 1u9v_ligand.mol2 │ │ ├── 1u9v_ligand.sdf │ │ ├── 1u9v_ligand4sbdd.sdf │ │ ├── 1u9v_pocket.pdb │ │ └── 1u9v_protein.pdb │ ├── 1udt │ │ ├── 1udt_ligand.mol2 │ │ ├── 1udt_ligand.sdf │ │ ├── 1udt_ligand4sbdd.sdf │ │ ├── 1udt_pocket.pdb │ │ └── 1udt_protein.pdb │ ├── 1uwh │ │ ├── 1uwh_ligand.mol2 │ │ ├── 1uwh_ligand.sdf │ │ ├── 1uwh_ligand4sbdd.sdf │ │ ├── 1uwh_pocket.pdb │ │ └── 1uwh_protein.pdb │ ├── 1xos │ │ ├── 1xos_ligand.mol2 │ │ ├── 1xos_ligand.sdf │ │ ├── 1xos_ligand4sbdd.sdf │ │ ├── 1xos_pocket.pdb │ │ └── 1xos_protein.pdb │ ├── 1xzx │ │ ├── 1xzx_ligand.mol2 │ │ ├── 1xzx_ligand.sdf │ │ ├── 1xzx_ligand4sbdd.sdf │ │ ├── 1xzx_pocket.pdb │ │ └── 1xzx_protein.pdb │ ├── 1zxc │ │ ├── 1zxc_ligand.mol2 │ │ ├── 1zxc_ligand.sdf │ │ ├── 1zxc_ligand4sbdd.sdf │ │ ├── 1zxc_pocket.pdb │ │ └── 1zxc_protein.pdb │ ├── 2aow │ │ ├── 2aow_ligand.mol2 │ │ ├── 2aow_ligand.sdf │ │ ├── 2aow_ligand4sbdd.sdf │ │ ├── 2aow_pocket.pdb │ │ └── 2aow_protein.pdb │ ├── 2chm │ │ ├── 2chm_ligand.mol2 │ │ ├── 2chm_ligand.sdf │ │ ├── 2chm_ligand4sbdd.sdf │ │ ├── 2chm_pocket.pdb │ │ └── 2chm_protein.pdb │ ├── 2drc │ │ ├── 2drc_ligand.mol2 │ │ ├── 2drc_ligand.sdf │ │ ├── 2drc_ligand4sbdd.sdf │ │ ├── 2drc_pocket.pdb │ │ └── 2drc_protein.pdb │ ├── 2e9v │ │ ├── 2e9v_ligand.mol2 │ │ ├── 2e9v_ligand.sdf │ │ ├── 2e9v_ligand4sbdd.sdf │ │ ├── 2e9v_pocket.pdb │ │ └── 2e9v_protein.pdb │ ├── 2ewa │ │ ├── 2ewa_ligand.mol2 │ │ ├── 2ewa_ligand.sdf │ │ ├── 2ewa_ligand4sbdd.sdf │ │ ├── 2ewa_pocket.pdb │ │ └── 2ewa_protein.pdb │ ├── 2gmx │ │ ├── 2gmx_ligand.mol2 │ │ ├── 2gmx_ligand.sdf │ │ ├── 2gmx_ligand4sbdd.sdf │ │ ├── 2gmx_pocket.pdb │ │ └── 2gmx_protein.pdb │ ├── 2h42 │ │ ├── 2h42_ligand.mol2 │ │ ├── 2h42_ligand.sdf │ │ ├── 2h42_ligand4sbdd.sdf │ │ ├── 2h42_pocket.pdb │ │ └── 2h42_protein.pdb │ ├── 2hog │ │ ├── 2hog_ligand.mol2 │ │ ├── 2hog_ligand.sdf │ │ ├── 2hog_ligand4sbdd.sdf │ │ ├── 2hog_pocket.pdb │ │ └── 2hog_protein.pdb │ ├── 2qk8 │ │ ├── 2qk8_ligand.mol2 │ │ ├── 2qk8_ligand.sdf │ │ ├── 2qk8_ligand4sbdd.sdf │ │ ├── 2qk8_pocket.pdb │ │ └── 2qk8_protein.pdb │ ├── 2r7b │ │ ├── 2r7b_ligand.mol2 │ │ ├── 2r7b_ligand.sdf │ │ ├── 2r7b_ligand4sbdd.sdf │ │ ├── 2r7b_pocket.pdb │ │ └── 2r7b_protein.pdb │ ├── 2v10 │ │ ├── 2v10_ligand.mol2 │ │ ├── 2v10_ligand.sdf │ │ ├── 2v10_ligand4sbdd.sdf │ │ ├── 2v10_pocket.pdb │ │ └── 2v10_protein.pdb │ ├── 2vnm │ │ ├── 2vnm_ligand.mol2 │ │ ├── 2vnm_ligand.sdf │ │ ├── 2vnm_ligand4sbdd.sdf │ │ ├── 2vnm_pocket.pdb │ │ └── 2vnm_protein.pdb │ ├── 2wi7 │ │ ├── 2wi7_ligand.mol2 │ │ ├── 2wi7_ligand.sdf │ │ ├── 2wi7_ligand4sbdd.sdf │ │ ├── 2wi7_pocket.pdb │ │ └── 2wi7_protein.pdb │ ├── 2wtv │ │ ├── 2wtv_ligand.mol2 │ │ ├── 2wtv_ligand.sdf │ │ ├── 2wtv_ligand4sbdd.sdf │ │ ├── 2wtv_pocket.pdb │ │ └── 2wtv_protein.pdb │ ├── 2wtw │ │ ├── 2wtw_ligand.mol2 │ │ ├── 2wtw_ligand.sdf │ │ ├── 2wtw_ligand4sbdd.sdf │ │ ├── 2wtw_pocket.pdb │ │ └── 2wtw_protein.pdb │ ├── 2x81 │ │ ├── 2x81_ligand.mol2 │ │ ├── 2x81_ligand.sdf │ │ ├── 2x81_ligand4sbdd.sdf │ │ ├── 2x81_pocket.pdb │ │ └── 2x81_protein.pdb │ ├── 2y6o │ │ ├── 2y6o_ligand.mol2 │ │ ├── 2y6o_ligand.sdf │ │ ├── 2y6o_ligand4sbdd.sdf │ │ ├── 2y6o_pocket.pdb │ │ └── 2y6o_protein.pdb │ ├── 2zva │ │ ├── 2zva_ligand.mol2 │ │ ├── 2zva_ligand.sdf │ │ ├── 2zva_ligand4sbdd.sdf │ │ ├── 2zva_pocket.pdb │ │ └── 2zva_protein.pdb │ ├── 3ama │ │ ├── 3ama_ligand.mol2 │ │ ├── 3ama_ligand.sdf │ │ ├── 3ama_ligand4sbdd.sdf │ │ ├── 3ama_pocket.pdb │ │ └── 3ama_protein.pdb │ ├── 3d14 │ │ ├── 3d14_ligand.mol2 │ │ ├── 3d14_ligand.sdf │ │ ├── 3d14_ligand4sbdd.sdf │ │ ├── 3d14_pocket.pdb │ │ └── 3d14_protein.pdb │ ├── 3dct │ │ ├── 3dct_ligand.mol2 │ │ ├── 3dct_ligand.sdf │ │ ├── 3dct_ligand4sbdd.sdf │ │ ├── 3dct_pocket.pdb │ │ └── 3dct_protein.pdb │ ├── 3eig │ │ ├── 3eig_ligand.mol2 │ │ ├── 3eig_ligand.sdf │ │ ├── 3eig_ligand4sbdd.sdf │ │ ├── 3eig_pocket.pdb │ │ └── 3eig_protein.pdb │ ├── 3eml │ │ ├── 3eml_ligand.mol2 │ │ ├── 3eml_ligand.sdf │ │ ├── 3eml_ligand4sbdd.sdf │ │ ├── 3eml_pocket.pdb │ │ └── 3eml_protein.pdb │ ├── 3ens │ │ ├── 3ens_ligand.mol2 │ │ ├── 3ens_ligand.sdf │ │ ├── 3ens_ligand4sbdd.sdf │ │ ├── 3ens_pocket.pdb │ │ └── 3ens_protein.pdb │ ├── 3f7z │ │ ├── 3f7z_ligand.mol2 │ │ ├── 3f7z_ligand.sdf │ │ ├── 3f7z_ligand4sbdd.sdf │ │ ├── 3f7z_pocket.pdb │ │ └── 3f7z_protein.pdb │ ├── 3fi2 │ │ ├── 3fi2_ligand.mol2 │ │ ├── 3fi2_ligand.sdf │ │ ├── 3fi2_ligand4sbdd.sdf │ │ ├── 3fi2_pocket.pdb │ │ └── 3fi2_protein.pdb │ ├── 3fzs │ │ ├── 3fzs_ligand.mol2 │ │ ├── 3fzs_ligand.sdf │ │ ├── 3fzs_ligand4sbdd.sdf │ │ ├── 3fzs_pocket.pdb │ │ └── 3fzs_protein.pdb │ ├── 3g0e │ │ ├── 3g0e_ligand.mol2 │ │ ├── 3g0e_ligand.sdf │ │ ├── 3g0e_ligand4sbdd.sdf │ │ ├── 3g0e_pocket.pdb │ │ └── 3g0e_protein.pdb │ ├── 3g5d │ │ ├── 3g5d_ligand.mol2 │ │ ├── 3g5d_ligand.sdf │ │ ├── 3g5d_ligand4sbdd.sdf │ │ ├── 3g5d_pocket.pdb │ │ └── 3g5d_protein.pdb │ ├── 3gcs │ │ ├── 3gcs_ligand.mol2 │ │ ├── 3gcs_ligand.sdf │ │ ├── 3gcs_ligand4sbdd.sdf │ │ ├── 3gcs_pocket.pdb │ │ └── 3gcs_protein.pdb │ ├── 3gws │ │ ├── 3gws_ligand.mol2 │ │ ├── 3gws_ligand.sdf │ │ ├── 3gws_ligand4sbdd.sdf │ │ ├── 3gws_pocket.pdb │ │ └── 3gws_protein.pdb │ ├── 3heg │ │ ├── 3heg_ligand.mol2 │ │ ├── 3heg_ligand.sdf │ │ ├── 3heg_ligand4sbdd.sdf │ │ ├── 3heg_pocket.pdb │ │ └── 3heg_protein.pdb │ ├── 3hrb │ │ ├── 3hrb_ligand.mol2 │ │ ├── 3hrb_ligand.sdf │ │ ├── 3hrb_ligand4sbdd.sdf │ │ ├── 3hrb_pocket.pdb │ │ └── 3hrb_protein.pdb │ ├── 3jwq │ │ ├── 3jwq_ligand.mol2 │ │ ├── 3jwq_ligand.sdf │ │ ├── 3jwq_ligand4sbdd.sdf │ │ ├── 3jwq_pocket.pdb │ │ └── 3jwq_protein.pdb │ ├── 3jzc │ │ ├── 3jzc_ligand.mol2 │ │ ├── 3jzc_ligand.sdf │ │ ├── 3jzc_ligand4sbdd.sdf │ │ ├── 3jzc_pocket.pdb │ │ └── 3jzc_protein.pdb │ ├── 3k54 │ │ ├── 3k54_ligand.mol2 │ │ ├── 3k54_ligand.sdf │ │ ├── 3k54_ligand4sbdd.sdf │ │ ├── 3k54_pocket.pdb │ │ └── 3k54_protein.pdb │ ├── 3miy │ │ ├── 3miy_ligand.mol2 │ │ ├── 3miy_ligand.sdf │ │ ├── 3miy_ligand4sbdd.sdf │ │ ├── 3miy_pocket.pdb │ │ └── 3miy_protein.pdb │ ├── 3npc │ │ ├── 3npc_ligand.mol2 │ │ ├── 3npc_ligand.sdf │ │ ├── 3npc_ligand4sbdd.sdf │ │ ├── 3npc_pocket.pdb │ │ └── 3npc_protein.pdb │ ├── 3oct │ │ ├── 3oct_ligand.mol2 │ │ ├── 3oct_ligand.sdf │ │ ├── 3oct_ligand4sbdd.sdf │ │ ├── 3oct_pocket.pdb │ │ └── 3oct_protein.pdb │ ├── 3pwh │ │ ├── 3pwh_ligand.mol2 │ │ ├── 3pwh_ligand.sdf │ │ ├── 3pwh_ligand4sbdd.sdf │ │ ├── 3pwh_pocket.pdb │ │ └── 3pwh_protein.pdb │ ├── 3qxt │ │ ├── 3qxt_ligand.mol2 │ │ ├── 3qxt_ligand.sdf │ │ ├── 3qxt_ligand4sbdd.sdf │ │ ├── 3qxt_pocket.pdb │ │ └── 3qxt_protein.pdb │ ├── 3qxv │ │ ├── 3qxv_ligand.mol2 │ │ ├── 3qxv_ligand.sdf │ │ ├── 3qxv_ligand4sbdd.sdf │ │ ├── 3qxv_pocket.pdb │ │ └── 3qxv_protein.pdb │ ├── 3ti1 │ │ ├── 3ti1_ligand.mol2 │ │ ├── 3ti1_ligand.sdf │ │ ├── 3ti1_ligand4sbdd.sdf │ │ ├── 3ti1_pocket.pdb │ │ └── 3ti1_protein.pdb │ ├── 3uoh │ │ ├── 3uoh_ligand.mol2 │ │ ├── 3uoh_ligand.sdf │ │ ├── 3uoh_ligand4sbdd.sdf │ │ ├── 3uoh_pocket.pdb │ │ └── 3uoh_protein.pdb │ ├── 3znc │ │ ├── 3znc_ligand.mol2 │ │ ├── 3znc_ligand.sdf │ │ ├── 3znc_ligand4sbdd.sdf │ │ ├── 3znc_pocket.pdb │ │ └── 3znc_protein.pdb │ ├── 3ztx │ │ ├── 3ztx_ligand.mol2 │ │ ├── 3ztx_ligand.sdf │ │ ├── 3ztx_ligand4sbdd.sdf │ │ ├── 3ztx_pocket.pdb │ │ └── 3ztx_protein.pdb │ ├── 4agd │ │ ├── 4agd_ligand.mol2 │ │ ├── 4agd_ligand.sdf │ │ ├── 4agd_ligand4sbdd.sdf │ │ ├── 4agd_pocket.pdb │ │ └── 4agd_protein.pdb │ ├── 4asd │ │ ├── 4asd_ligand.mol2 │ │ ├── 4asd_ligand.sdf │ │ ├── 4asd_ligand4sbdd.sdf │ │ ├── 4asd_pocket.pdb │ │ └── 4asd_protein.pdb │ ├── 4bds │ │ ├── 4bds_ligand.mol2 │ │ ├── 4bds_ligand.sdf │ │ ├── 4bds_ligand4sbdd.sdf │ │ ├── 4bds_pocket.pdb │ │ └── 4bds_protein.pdb │ ├── 4ckr │ │ ├── 4ckr_ligand.mol2 │ │ ├── 4ckr_ligand.sdf │ │ ├── 4ckr_ligand4sbdd.sdf │ │ ├── 4ckr_pocket.pdb │ │ └── 4ckr_protein.pdb │ ├── 4kn0 │ │ ├── 4kn0_ligand.mol2 │ │ ├── 4kn0_ligand.sdf │ │ ├── 4kn0_ligand4sbdd.sdf │ │ ├── 4kn0_pocket.pdb │ │ └── 4kn0_protein.pdb │ ├── 4l4m │ │ ├── 4l4m_ligand.mol2 │ │ ├── 4l4m_ligand.sdf │ │ ├── 4l4m_ligand4sbdd.sdf │ │ ├── 4l4m_pocket.pdb │ │ └── 4l4m_protein.pdb │ ├── 4lnw │ │ ├── 4lnw_ligand.mol2 │ │ ├── 4lnw_ligand.sdf │ │ ├── 4lnw_ligand4sbdd.sdf │ │ ├── 4lnw_pocket.pdb │ │ └── 4lnw_protein.pdb │ ├── 4o10 │ │ ├── 4o10_ligand.mol2 │ │ ├── 4o10_ligand.sdf │ │ ├── 4o10_ligand4sbdd.sdf │ │ ├── 4o10_pocket.pdb │ │ └── 4o10_protein.pdb │ ├── 4o28 │ │ ├── 4o28_ligand.mol2 │ │ ├── 4o28_ligand.sdf │ │ ├── 4o28_ligand4sbdd.sdf │ │ ├── 4o28_pocket.pdb │ │ └── 4o28_protein.pdb │ ├── 4q1n │ │ ├── 4q1n_ligand.mol2 │ │ ├── 4q1n_ligand.sdf │ │ ├── 4q1n_ligand4sbdd.sdf │ │ ├── 4q1n_pocket.pdb │ │ └── 4q1n_protein.pdb │ ├── 4qms │ │ ├── 4qms_ligand.mol2 │ │ ├── 4qms_ligand.sdf │ │ ├── 4qms_ligand4sbdd.sdf │ │ ├── 4qms_pocket.pdb │ │ └── 4qms_protein.pdb │ ├── 4qmu │ │ ├── 4qmu_ligand.mol2 │ │ ├── 4qmu_ligand.sdf │ │ ├── 4qmu_ligand4sbdd.sdf │ │ ├── 4qmu_pocket.pdb │ │ └── 4qmu_protein.pdb │ ├── 4qmz │ │ ├── 4qmz_ligand.mol2 │ │ ├── 4qmz_ligand.sdf │ │ ├── 4qmz_ligand4sbdd.sdf │ │ ├── 4qmz_pocket.pdb │ │ └── 4qmz_protein.pdb │ ├── 4yx9 │ │ ├── 4yx9_ligand.mol2 │ │ ├── 4yx9_ligand.sdf │ │ ├── 4yx9_ligand4sbdd.sdf │ │ ├── 4yx9_pocket.pdb │ │ └── 4yx9_protein.pdb │ ├── 5a8z │ │ ├── 5a8z_ligand.mol2 │ │ ├── 5a8z_ligand.sdf │ │ ├── 5a8z_ligand4sbdd.sdf │ │ ├── 5a8z_pocket.pdb │ │ └── 5a8z_protein.pdb │ ├── 5bvw │ │ ├── 5bvw_ligand.mol2 │ │ ├── 5bvw_ligand.sdf │ │ ├── 5bvw_ligand4sbdd.sdf │ │ ├── 5bvw_pocket.pdb │ │ └── 5bvw_protein.pdb │ ├── 5d1j │ │ ├── 5d1j_ligand.mol2 │ │ ├── 5d1j_ligand.sdf │ │ ├── 5d1j_ligand4sbdd.sdf │ │ ├── 5d1j_pocket.pdb │ │ └── 5d1j_protein.pdb │ ├── 5h2u │ │ ├── 5h2u_ligand.mol2 │ │ ├── 5h2u_ligand.sdf │ │ ├── 5h2u_ligand4sbdd.sdf │ │ ├── 5h2u_pocket.pdb │ │ └── 5h2u_protein.pdb │ ├── 5i9y │ │ ├── 5i9y_ligand.mol2 │ │ ├── 5i9y_ligand.sdf │ │ ├── 5i9y_ligand4sbdd.sdf │ │ ├── 5i9y_pocket.pdb │ │ └── 5i9y_protein.pdb │ ├── 5ia1 │ │ ├── 5ia1_ligand.mol2 │ │ ├── 5ia1_ligand.sdf │ │ ├── 5ia1_ligand4sbdd.sdf │ │ ├── 5ia1_pocket.pdb │ │ └── 5ia1_protein.pdb │ ├── 5iu4 │ │ ├── 5iu4_ligand.mol2 │ │ ├── 5iu4_ligand.sdf │ │ ├── 5iu4_ligand4sbdd.sdf │ │ ├── 5iu4_pocket.pdb │ │ └── 5iu4_protein.pdb │ ├── 5j75 │ │ ├── 5j75_ligand.mol2 │ │ ├── 5j75_ligand.sdf │ │ ├── 5j75_ligand4sbdd.sdf │ │ ├── 5j75_pocket.pdb │ │ └── 5j75_protein.pdb │ ├── 5j7w │ │ ├── 5j7w_ligand.mol2 │ │ ├── 5j7w_ligand.sdf │ │ ├── 5j7w_ligand4sbdd.sdf │ │ ├── 5j7w_pocket.pdb │ │ └── 5j7w_protein.pdb │ ├── 5obr │ │ ├── 5obr_ligand.mol2 │ │ ├── 5obr_ligand.sdf │ │ ├── 5obr_ligand4sbdd.sdf │ │ ├── 5obr_pocket.pdb │ │ └── 5obr_protein.pdb │ ├── 5usy │ │ ├── 5usy_ligand.mol2 │ │ ├── 5usy_ligand.sdf │ │ ├── 5usy_ligand4sbdd.sdf │ │ ├── 5usy_pocket.pdb │ │ └── 5usy_protein.pdb │ ├── 5usz │ │ ├── 5usz_ligand.mol2 │ │ ├── 5usz_ligand.sdf │ │ ├── 5usz_ligand4sbdd.sdf │ │ ├── 5usz_pocket.pdb │ │ └── 5usz_protein.pdb │ ├── 5vcv │ │ ├── 5vcv_ligand.mol2 │ │ ├── 5vcv_ligand.sdf │ │ ├── 5vcv_ligand4sbdd.sdf │ │ ├── 5vcv_pocket.pdb │ │ └── 5vcv_protein.pdb │ ├── 5win │ │ ├── 5win_ligand.mol2 │ │ ├── 5win_ligand.sdf │ │ ├── 5win_ligand4sbdd.sdf │ │ ├── 5win_pocket.pdb │ │ └── 5win_protein.pdb │ ├── 5yu9 │ │ ├── 5yu9_ligand.mol2 │ │ ├── 5yu9_ligand.sdf │ │ ├── 5yu9_ligand4sbdd.sdf │ │ ├── 5yu9_pocket.pdb │ │ └── 5yu9_protein.pdb │ ├── 6aqf │ │ ├── 6aqf_ligand.mol2 │ │ ├── 6aqf_ligand.sdf │ │ ├── 6aqf_ligand4sbdd.sdf │ │ ├── 6aqf_pocket.pdb │ │ └── 6aqf_protein.pdb │ ├── 6bbs │ │ ├── 6bbs_ligand.mol2 │ │ ├── 6bbs_ligand.sdf │ │ ├── 6bbs_ligand4sbdd.sdf │ │ ├── 6bbs_pocket.pdb │ │ └── 6bbs_protein.pdb │ ├── 6jsg │ │ ├── 6jsg_ligand.mol2 │ │ ├── 6jsg_ligand.sdf │ │ ├── 6jsg_ligand4sbdd.sdf │ │ ├── 6jsg_pocket.pdb │ │ └── 6jsg_protein.pdb │ ├── 6nfy │ │ ├── 6nfy_ligand.mol2 │ │ ├── 6nfy_ligand.sdf │ │ ├── 6nfy_ligand4sbdd.sdf │ │ ├── 6nfy_pocket.pdb │ │ └── 6nfy_protein.pdb │ ├── 6nfz │ │ ├── 6nfz_ligand.mol2 │ │ ├── 6nfz_ligand.sdf │ │ ├── 6nfz_ligand4sbdd.sdf │ │ ├── 6nfz_pocket.pdb │ │ └── 6nfz_protein.pdb │ ├── 6ng0 │ │ ├── 6ng0_ligand.mol2 │ │ ├── 6ng0_ligand.sdf │ │ ├── 6ng0_ligand4sbdd.sdf │ │ ├── 6ng0_pocket.pdb │ │ └── 6ng0_protein.pdb │ └── 6p10 │ │ ├── 6p10_ligand.mol2 │ │ ├── 6p10_ligand.sdf │ │ ├── 6p10_ligand4sbdd.sdf │ │ ├── 6p10_pocket.pdb │ │ └── 6p10_protein.pdb ├── testing-proteins-100.txt └── train-val-split.json ├── experiment ├── LT │ ├── model │ │ └── 30.pt │ └── settings.json ├── T │ ├── model │ │ └── 30.pt │ └── settings.json └── TE │ ├── model │ └── 30.pt │ └── settings.json ├── mcts.py ├── model ├── Lmser_Transformerr.py ├── Transformer.py └── Transformer_Encoder.py ├── train.py └── utils ├── baseline.py ├── docking.py ├── log.py └── metrics.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/CMACH508/AlphaDrug/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/CMACH508/AlphaDrug/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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